Found 1160 results

Search term: MF = 'C_{22}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | 2-[(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)thio]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide | C22H19ClN4O2S

2-[(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)thio]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

  • Molecular FormulaC22H19ClN4O2S
  • Average mass438.930 Da
  • Monoisotopic mass438.091736 Da
  • ChemSpider ID4160323

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(6-Chlor-2-oxo-4-phenyl-1,2-dihydro-3-chinolinyl)sulfanyl]-N-[2-(1H-imidazol-4-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-2-oxo-4-phényl-1,2-dihydro-3-quinoléinyl)sulfanyl]-N-[2-(1H-imidazol-4-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-[(6-Chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)sulfanyl]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide [ACD/IUPAC Name]
2-[(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)thio]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
Acetamide, 2-[(6-chloro-1,2-dihydro-2-oxo-4-phenyl-3-quinolinyl)thio]-N-[2-(1H-imidazol-4-yl)ethyl]- [ACD/Index Name]
2-(6-Chloro-2-oxo-4-phenyl-1,2-dihydro-quinolin-3-ylsulfanyl)-N-[2-(1H-imidazol-4-yl)-ethyl]-acetamide
2-[(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)sulfanyl]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
MFCD06754446

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 808.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 442.6±34.3 °C
Index of Refraction: 1.705
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 5.39
ACD/KOC (pH 5.5): 35.95
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 169.27
ACD/KOC (pH 7.4): 1129.42
Polar Surface Area: 112 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 304.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-019  (Modified Grain method)
    Subcooled liquid VP: 2.96E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.39
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.052E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -16.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0303
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8947  (months      )
   Biowin4 (Primary Survey Model) :   3.4611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2201
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0545
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.95E-013 Pa (2.96E-015 mm Hg)
  Log Koa (Koawin est  ): 19.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+006 
       Octanol/air (Koa) model:  3.51E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.2766 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.835831 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.796 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.193E+005
      Log Koc:  5.341 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.129 (BCF = 13.46)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.984E+015  hours   (1.244E+014 days)
    Half-Life from Model Lake : 3.256E+016  hours   (1.357E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00201         0.913        1000       
   Water     16.6            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement